(3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine

C23H33NO — CID 143322445

IUPAC(3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine
SMILESC=C/C=C(\C=C/C)C1=CC=C(OCCCN2CCC[C@H](C)C2)C=CC1
InChIInChI=1S/C23H33NO/c1-4-9-21(10-5-2)22-12-6-13-23(15-14-22)25-18-8-17-24-16-7-11-20(3)19-24/h4-6,9-10,13-15,20H,1,7-8,11-12,16-19H2,2-3H3/b10-5-,21-9+/t20-/m0/s1
InChIKeyONNFUWTZLYBGKV-DYROUBGNSA-N
MW339.52 g/mol
LogP5.58
Rot. Bonds8

About (3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine

(3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine (PubChem CID 143322445) has the molecular formula C23H33NO and a molecular weight of 339.52 g/mol. Its IUPAC name is (3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine
PubChem CID143322445
Molecular FormulaC23H33NO
Molecular Weight339.52 g/mol
Exact Mass339.26
IUPAC Name(3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine
SMILESC=C/C=C(\C=C/C)C1=CC=C(OCCCN2CCC[C@H](C)C2)C=CC1
InChIInChI=1S/C23H33NO/c1-4-9-21(10-5-2)22-12-6-13-23(15-14-22)25-18-8-17-24-16-7-11-20(3)19-24/h4-6,9-10,13-15,20H,1,7-8,11-12,16-19H2,2-3H3/b10-5-,21-9+/t20-/m0/s1
InChIKeyONNFUWTZLYBGKV-DYROUBGNSA-N
XLogP5.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine?
The IUPAC name of (3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine (CID 143322445) is (3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine?
The canonical SMILES for (3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine is C=C/C=C(\C=C/C)C1=CC=C(OCCCN2CCC[C@H](C)C2)C=CC1.
What is the InChIKey of (3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine?
The InChIKey is ONNFUWTZLYBGKV-DYROUBGNSA-N. The full InChI is InChI=1S/C23H33NO/c1-4-9-21(10-5-2)22-12-6-13-23(15-14-22)25-18-8-17-24-16-7-11-20(3)19-24/h4-6,9-10,13-15,20H,1,7-8,11-12,16-19H2,2-3H3/b10-5-,21-9+/t20-/m0/s1.
What are the key properties of (3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine?
(3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine has a molecular weight of 339.52 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohepta-1,3,6-trien-1-yl]oxypropyl]-3-methylpiperidine is sourced from PubChem (CID 143322445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).